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This is an issue tracker for PR #36 regarding the lattice support.
- VASP patch for interactive mode
- [x] Confirm subroutine `INLATT` works (`MPI_sum_d` split on rank0 and other)
- [x] Confi…
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What quantities do we want to compute and include in the dataset? Energies and forces are of course essential, but there are other things we could also include. A good principle is that if it's chea…
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Trial wavefunction shouldn't be running UHF. Should just be one fermionic wavefunction class
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Rewrite interfaces to dft calculators (e.g. castep.evaluate_op) into classes inheriting from ASE calculator. Workflows may then be calculator agnostic by using the generic calculator. And choose diff…
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Given the example I uploaded here I find that the simulation crashes for an unknown reason at step 12202.
to test it do:
bash run.sh
[test.zip](https://github.com/kvkarandashev/molopt/files/9176349…
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### Expected behavior
qml.transforms.transpile does not add SWAP gates for MultiRZ operations between 2 qubits and just ignores it. This might be due to MultiRZ being able to act on more than 2 qub…
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**Describe the bug**
The matvec function does not work with openmp in example 17.
**Expected behavior**
Would expect a parallelized version as it is mentioned in the comments in this example.
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Thanks for what will be a very useful workflow ! I've installed it and configured to access my readwise account, but am getting an the following error log. Any suggestions on what I should do to res…
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While we're in the dev mode, let's not store remote job data to keep our storage footprint smaller.
Later we could have perhaps something like a dev mode versus production mode.
This is relevant h…